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Two new cadmium complexes both form two-dimensional coordination polymers in which polymitrile ligands act as bridges between pairs of metal centres, forming 24-membered rings.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989022010672/zv2020sup1.cif
Contains datablocks global, I, II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989022010672/zv2020Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989022010672/zv2020IIsup3.hkl
Contains datablock II

CCDC references: 2217713; 2217712

Key indicators

Structure: I
  • Single-crystal X-ray study
  • T = 297 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.021
  • wR factor = 0.060
  • Data-to-parameter ratio = 26.9
Structure: II
  • Single-crystal X-ray study
  • T = 300 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.023
  • wR factor = 0.060
  • Data-to-parameter ratio = 22.2
Structure: II
  • Single-crystal X-ray study
  • T = 300 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.023
  • wR factor = 0.060
  • Data-to-parameter ratio = 22.2

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level C PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of N32 Check PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -1.061 Report PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 5 Report
Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 --N32 . 5.5 s.u. PLAT794_ALERT_5_G Tentative Bond Valency for Cd1 (II) . 2.12 Info PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters 3 Info PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 4 Note PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 3 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 6 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
Datablock: II
Alert level C PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 4 Report
Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 --N32 . 5.6 s.u. PLAT794_ALERT_5_G Tentative Bond Valency for Cd1 (II) . 2.04 Info PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 7 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 8 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

Computing details top

For both structures, data collection: CrysAlis PRO (Rigaku OD, 2015); cell refinement: CrysAlis PRO (Rigaku OD, 2015); data reduction: CrysAlis PRO (Rigaku OD, 2015); program(s) used to solve structure: SHELXS86 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: PLATON (Spek, 2020); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2020).

Poly[trans,trans,trans-bis(µ-dicyanamido-κ2N1:N3)bis(2-methylbenzimidazole-κN)cadmium(II)] (I) top
Crystal data top
[Cd(C2N3)2(C8H8N2)2]F(000) = 508
Mr = 508.84Dx = 1.632 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 9.3472 (2) ÅCell parameters from 3954 reflections
b = 8.2386 (2) Åθ = 2.4–33.4°
c = 13.7448 (4) ŵ = 1.09 mm1
β = 101.908 (1)°T = 297 K
V = 1035.68 (5) Å3Block, yellow
Z = 20.50 × 0.34 × 0.21 mm
Data collection top
Rigaku Oxford Diffraction Xcalibur, Eos, Gemini
diffractometer
3954 independent reflections
Radiation source: fine-focus sealed X-raytube3176 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.057
ω scansθmax = 33.2°, θmin = 2.4°
Absorption correction: multi-scan
(CrysAlis PRO; Rigaku OD, 2015)
h = 1413
Tmin = 0.613, Tmax = 0.796k = 1212
47562 measured reflectionsl = 2121
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.021 w = 1/[σ2(Fo2) + (0.0235P)2 + 0.3418P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.060(Δ/σ)max < 0.001
S = 1.10Δρmax = 0.37 e Å3
3954 reflectionsΔρmin = 0.39 e Å3
147 parametersExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0321 (14)
Primary atom site location: difference Fourier map
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.50000.50000.50000.02892 (5)
N10.09686 (13)0.32891 (17)0.59585 (11)0.0397 (3)
H10.042 (2)0.258 (2)0.6014 (15)0.048*
C20.21647 (14)0.31228 (17)0.55561 (11)0.0341 (3)
N30.29030 (12)0.44940 (16)0.55912 (9)0.0309 (2)
C3A0.21417 (14)0.56257 (18)0.60516 (10)0.0305 (2)
C40.24340 (16)0.72464 (19)0.63016 (11)0.0381 (3)
H40.32430.77730.61530.046*
C50.1469 (2)0.8046 (2)0.67824 (13)0.0471 (4)
H50.16360.91300.69570.056*
C60.0256 (2)0.7261 (2)0.70091 (15)0.0557 (5)
H60.03620.78340.73350.067*
C70.00496 (19)0.5667 (3)0.67648 (15)0.0518 (4)
H70.08630.51480.69120.062*
C7A0.09181 (16)0.48644 (17)0.62846 (12)0.0358 (3)
C210.2554 (2)0.1554 (2)0.51506 (15)0.0495 (4)
H21A0.33030.10310.56310.074*
H21B0.29060.17450.45520.074*
H21C0.17050.08700.50060.074*
N310.34628 (14)0.34457 (19)0.16293 (10)0.0433 (3)
C320.37029 (14)0.36394 (18)0.25940 (11)0.0348 (3)
N320.40344 (15)0.3836 (2)0.34355 (11)0.0520 (4)
C330.21918 (15)0.29123 (17)0.11597 (10)0.0331 (3)
N330.11198 (15)0.24538 (19)0.06690 (10)0.0462 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02177 (6)0.04283 (9)0.02187 (7)0.00136 (5)0.00381 (4)0.00049 (5)
N10.0306 (5)0.0428 (7)0.0481 (7)0.0057 (5)0.0140 (5)0.0036 (6)
C20.0299 (6)0.0372 (6)0.0360 (7)0.0018 (5)0.0089 (5)0.0005 (5)
N30.0273 (5)0.0350 (5)0.0322 (5)0.0006 (4)0.0101 (4)0.0019 (4)
C3A0.0271 (5)0.0375 (6)0.0278 (5)0.0024 (5)0.0080 (4)0.0002 (5)
C40.0374 (7)0.0412 (7)0.0367 (7)0.0002 (6)0.0102 (5)0.0035 (6)
C50.0542 (9)0.0460 (8)0.0430 (8)0.0081 (7)0.0146 (7)0.0079 (7)
C60.0549 (10)0.0642 (11)0.0558 (10)0.0162 (8)0.0294 (9)0.0033 (9)
C70.0416 (8)0.0623 (11)0.0598 (11)0.0081 (8)0.0295 (8)0.0043 (9)
C7A0.0278 (6)0.0457 (8)0.0360 (7)0.0020 (5)0.0114 (5)0.0036 (5)
C210.0499 (9)0.0379 (8)0.0634 (11)0.0046 (7)0.0182 (8)0.0075 (7)
N310.0344 (6)0.0633 (8)0.0321 (6)0.0085 (6)0.0069 (5)0.0073 (6)
C320.0269 (5)0.0421 (7)0.0347 (7)0.0012 (5)0.0049 (5)0.0068 (5)
N320.0392 (7)0.0806 (11)0.0346 (7)0.0079 (7)0.0037 (5)0.0142 (7)
C330.0358 (6)0.0366 (6)0.0279 (6)0.0022 (5)0.0088 (5)0.0043 (5)
N330.0417 (6)0.0580 (8)0.0385 (7)0.0116 (6)0.0075 (5)0.0127 (6)
Geometric parameters (Å, º) top
Cd1—N32.3094 (11)C4—H40.9300
Cd1—N3i2.3094 (11)C5—C61.395 (3)
Cd1—N322.3574 (14)C5—H50.9300
Cd1—N32i2.3574 (14)C6—C71.371 (3)
Cd1—N33ii2.3729 (14)C6—H60.9300
Cd1—N33iii2.3729 (14)C7—C7A1.392 (2)
N1—C21.3528 (18)C7—H70.9300
N1—C7A1.377 (2)C21—H21A0.9600
N1—H10.79 (2)C21—H21B0.9600
C2—N31.3194 (18)C21—H21C0.9600
C2—C211.482 (2)N31—C331.3056 (18)
N3—C3A1.4008 (18)N31—C321.3081 (19)
C3A—C41.392 (2)C32—N321.1455 (19)
C3A—C7A1.3983 (19)C33—N331.1501 (18)
C4—C51.389 (2)N33—Cd1iv2.3729 (14)
N3—Cd1—N3i180.0C5—C4—C3A117.30 (14)
N3—Cd1—N3293.12 (5)C5—C4—H4121.3
N3i—Cd1—N3286.88 (5)C3A—C4—H4121.3
N3—Cd1—N32i86.88 (5)C4—C5—C6121.57 (16)
N3i—Cd1—N32i93.12 (5)C4—C5—H5119.2
N32—Cd1—N32i180.00 (4)C6—C5—H5119.2
N3—Cd1—N33ii92.78 (5)C7—C6—C5121.85 (15)
N3i—Cd1—N33ii87.22 (5)C7—C6—H6119.1
N32—Cd1—N33ii93.56 (6)C5—C6—H6119.1
N32i—Cd1—N33ii86.44 (6)C6—C7—C7A116.61 (16)
N3—Cd1—N33iii87.22 (5)C6—C7—H7121.7
N3i—Cd1—N33iii92.78 (5)C7A—C7—H7121.7
N32—Cd1—N33iii86.44 (6)N1—C7A—C7132.17 (15)
N32i—Cd1—N33iii93.56 (6)N1—C7A—C3A105.29 (12)
N33ii—Cd1—N33iii180.0C7—C7A—C3A122.53 (15)
C2—N1—C7A108.37 (12)C2—C21—H21A109.5
C2—N1—H1124.9 (14)C2—C21—H21B109.5
C7A—N1—H1126.7 (14)H21A—C21—H21B109.5
N3—C2—N1111.63 (13)C2—C21—H21C109.5
N3—C2—C21126.37 (13)H21A—C21—H21C109.5
N1—C2—C21121.99 (13)H21B—C21—H21C109.5
C2—N3—C3A106.01 (11)C33—N31—C32119.37 (13)
C2—N3—Cd1128.11 (9)N32—C32—N31174.18 (15)
C3A—N3—Cd1125.87 (9)C32—N32—Cd1162.06 (15)
C4—C3A—C7A120.14 (13)N33—C33—N31173.85 (15)
C4—C3A—N3131.15 (13)C33—N33—Cd1iv140.21 (14)
C7A—C3A—N3108.70 (13)
C7A—N1—C2—N30.36 (18)C3A—C4—C5—C60.1 (3)
C7A—N1—C2—C21178.79 (15)C4—C5—C6—C70.4 (3)
N1—C2—N3—C3A0.33 (17)C5—C6—C7—C7A0.5 (3)
C21—C2—N3—C3A178.78 (15)C2—N1—C7A—C7178.60 (19)
N1—C2—N3—Cd1178.65 (10)C2—N1—C7A—C3A0.23 (17)
C21—C2—N3—Cd12.2 (2)C6—C7—C7A—N1178.30 (19)
C2—N3—C3A—C4178.46 (15)C6—C7—C7A—C3A0.4 (3)
Cd1—N3—C3A—C42.5 (2)C4—C3A—C7A—N1178.84 (13)
C2—N3—C3A—C7A0.17 (16)N3—C3A—C7A—N10.03 (17)
Cd1—N3—C3A—C7A178.83 (10)C4—C3A—C7A—C70.1 (2)
C7A—C3A—C4—C50.0 (2)N3—C3A—C7A—C7178.93 (16)
N3—C3A—C4—C5178.51 (15)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1/2, y+1/2, z+1/2; (iii) x+1/2, y+1/2, z+1/2; (iv) x+1/2, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···N31v0.79 (2)2.327 (19)3.0447 (19)151.3 (17)
Symmetry code: (v) x1/2, y+1/2, z+1/2.
Poly[trans,trans,trans-bis(2-methylbenzimidazole-κN)bis(µ-tricyanomethanido-κ2N:N')cadmium(II)] (II) top
Crystal data top
[Cd(C4N3)2(C8H8N2)2]F(000) = 556
Mr = 556.88Dx = 1.544 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 9.4395 (4) ÅCell parameters from 3664 reflections
b = 12.1219 (5) Åθ = 2.3–30.6°
c = 10.9675 (5) ŵ = 0.95 mm1
β = 107.342 (2)°T = 300 K
V = 1197.91 (9) Å3Block, yellow
Z = 20.48 × 0.36 × 0.22 mm
Data collection top
Rigaku Oxford Diffraction Xcalibur, Eos, Gemini
diffractometer
3664 independent reflections
Radiation source: fine-focus sealed X-raytube2869 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.050
ω scansθmax = 30.6°, θmin = 2.3°
Absorption correction: multi-scan
(CrysAlis PRO; Rigaku OD, 2015)
h = 1313
Tmin = 0.627, Tmax = 0.812k = 1717
41742 measured reflectionsl = 1515
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.023 w = 1/[σ2(Fo2) + (0.0175P)2 + 0.6078P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.060(Δ/σ)max = 0.001
S = 1.15Δρmax = 0.36 e Å3
3664 reflectionsΔρmin = 0.32 e Å3
165 parametersExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0182 (9)
Primary atom site location: difference Fourier map
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.50000.50000.50000.02855 (6)
N10.01561 (17)0.54588 (14)0.31770 (16)0.0392 (3)
H10.057 (3)0.5291 (19)0.262 (2)0.047*
C20.15085 (19)0.50291 (14)0.32869 (16)0.0329 (3)
N30.25220 (15)0.53853 (12)0.43361 (13)0.0307 (3)
C3A0.17551 (17)0.60782 (13)0.49471 (16)0.0306 (3)
C40.2229 (2)0.66514 (14)0.60956 (18)0.0377 (4)
H40.32070.66040.66140.045*
C50.1199 (3)0.72950 (16)0.6442 (2)0.0492 (5)
H50.14970.76950.71990.059*
C60.0273 (3)0.73568 (18)0.5684 (3)0.0544 (5)
H60.09310.78070.59390.065*
C70.0774 (2)0.67687 (17)0.4569 (2)0.0495 (5)
H70.17630.67940.40740.059*
C7A0.02632 (19)0.61325 (14)0.42113 (18)0.0359 (4)
C210.1739 (2)0.42717 (19)0.2308 (2)0.0498 (5)
H21A0.26810.39100.26350.075*
H21B0.17230.46830.15570.075*
H21C0.09620.37300.20970.075*
C310.43763 (19)0.62012 (14)0.06929 (16)0.0331 (3)
C320.48307 (19)0.57340 (14)0.19170 (17)0.0335 (3)
N320.5172 (2)0.53331 (16)0.29060 (16)0.0463 (4)
C330.49794 (19)0.72007 (15)0.04552 (18)0.0366 (4)
N330.5467 (2)0.80337 (14)0.02750 (18)0.0493 (4)
C340.3206 (2)0.57001 (16)0.02502 (18)0.0399 (4)
N340.2261 (2)0.5271 (2)0.09988 (19)0.0639 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02870 (9)0.02952 (9)0.02575 (9)0.00129 (6)0.00556 (6)0.00031 (6)
N10.0298 (7)0.0451 (8)0.0354 (8)0.0072 (6)0.0016 (6)0.0055 (7)
C20.0320 (7)0.0355 (8)0.0283 (7)0.0068 (7)0.0046 (6)0.0005 (7)
N30.0299 (6)0.0320 (6)0.0280 (7)0.0027 (5)0.0053 (5)0.0021 (5)
C3A0.0289 (7)0.0291 (7)0.0336 (8)0.0025 (6)0.0088 (6)0.0029 (6)
C40.0397 (9)0.0358 (8)0.0393 (10)0.0030 (7)0.0143 (7)0.0021 (7)
C50.0593 (12)0.0394 (10)0.0567 (13)0.0013 (9)0.0295 (10)0.0071 (9)
C60.0532 (12)0.0443 (11)0.0757 (16)0.0099 (9)0.0345 (12)0.0052 (10)
C70.0341 (9)0.0478 (11)0.0676 (14)0.0077 (8)0.0167 (9)0.0170 (10)
C7A0.0309 (8)0.0356 (8)0.0398 (9)0.0030 (6)0.0085 (7)0.0083 (7)
C210.0488 (11)0.0607 (12)0.0369 (10)0.0145 (10)0.0082 (9)0.0151 (9)
C310.0338 (8)0.0333 (8)0.0288 (8)0.0009 (6)0.0044 (6)0.0015 (6)
C320.0328 (8)0.0354 (8)0.0312 (9)0.0003 (6)0.0077 (6)0.0030 (6)
N320.0488 (9)0.0564 (9)0.0313 (8)0.0008 (8)0.0085 (7)0.0050 (7)
C330.0358 (8)0.0359 (8)0.0353 (9)0.0049 (7)0.0065 (7)0.0018 (7)
N330.0497 (9)0.0371 (8)0.0577 (11)0.0016 (7)0.0107 (8)0.0084 (8)
C340.0366 (9)0.0477 (10)0.0319 (9)0.0004 (8)0.0050 (7)0.0055 (7)
N340.0508 (11)0.0863 (15)0.0426 (11)0.0169 (10)0.0043 (9)0.0005 (10)
Geometric parameters (Å, º) top
Cd1—N32.2813 (14)C5—C61.392 (3)
Cd1—N3i2.2813 (14)C5—H50.9300
Cd1—N322.3845 (17)C6—C71.372 (3)
Cd1—N32i2.3845 (17)C6—H60.9300
Cd1—N33ii2.4265 (17)C7—C7A1.391 (3)
Cd1—N33iii2.4265 (17)C7—H70.9300
N1—C21.351 (2)C21—H21A0.9600
N1—C7A1.377 (3)C21—H21B0.9600
N1—H10.80 (3)C21—H21C0.9600
C2—N31.330 (2)C31—C331.396 (2)
C2—C211.477 (3)C31—C321.401 (2)
N3—C3A1.403 (2)C31—C341.407 (2)
C3A—C41.391 (2)C32—N321.144 (2)
C3A—C7A1.400 (2)C33—N331.151 (2)
C4—C51.386 (3)N33—Cd1iv2.4264 (17)
C4—H40.9300C34—N341.141 (3)
N3—Cd1—N3i180.0C5—C4—H4121.1
N3—Cd1—N3290.89 (6)C3A—C4—H4121.1
N3i—Cd1—N3289.11 (6)C4—C5—C6121.6 (2)
N3—Cd1—N32i89.11 (6)C4—C5—H5119.2
N3i—Cd1—N32i90.89 (6)C6—C5—H5119.2
N32—Cd1—N32i180.0C7—C6—C5121.45 (19)
N3—Cd1—N33ii88.27 (6)C7—C6—H6119.3
N3i—Cd1—N33ii91.73 (6)C5—C6—H6119.3
N32—Cd1—N33ii83.76 (6)C6—C7—C7A117.05 (19)
N32i—Cd1—N33ii96.24 (6)C6—C7—H7121.5
N3—Cd1—N33iii91.73 (6)C7A—C7—H7121.5
N3i—Cd1—N33iii88.27 (6)N1—C7A—C7132.53 (18)
N32—Cd1—N33iii96.24 (6)N1—C7A—C3A105.14 (15)
N32i—Cd1—N33iii83.76 (6)C7—C7A—C3A122.33 (18)
N33ii—Cd1—N33iii180.0C2—C21—H21A109.5
C2—N1—C7A108.66 (15)C2—C21—H21B109.5
C2—N1—H1123.1 (17)H21A—C21—H21B109.5
C7A—N1—H1128.1 (17)C2—C21—H21C109.5
N3—C2—N1111.65 (16)H21A—C21—H21C109.5
N3—C2—C21127.35 (17)H21B—C21—H21C109.5
N1—C2—C21121.00 (16)C33—C31—C32120.29 (16)
C2—N3—C3A105.49 (14)C33—C31—C34120.81 (16)
C2—N3—Cd1127.90 (12)C32—C31—C34118.62 (16)
C3A—N3—Cd1126.59 (10)N32—C32—C31178.2 (2)
C4—C3A—C7A119.70 (16)C32—N32—Cd1154.77 (16)
C4—C3A—N3131.24 (15)N33—C33—C31178.8 (2)
C7A—C3A—N3109.05 (15)C33—N33—Cd1iv144.66 (16)
C5—C4—C3A117.83 (18)N34—C34—C31178.4 (2)
C7A—N1—C2—N30.5 (2)C3A—C4—C5—C61.1 (3)
C7A—N1—C2—C21179.83 (17)C4—C5—C6—C71.1 (3)
N1—C2—N3—C3A0.92 (19)C5—C6—C7—C7A1.8 (3)
C21—C2—N3—C3A179.79 (18)C2—N1—C7A—C7179.92 (19)
N1—C2—N3—Cd1177.68 (11)C2—N1—C7A—C3A0.17 (19)
C21—C2—N3—Cd11.6 (3)C6—C7—C7A—N1179.71 (19)
C2—N3—C3A—C4177.72 (18)C6—C7—C7A—C3A0.4 (3)
Cd1—N3—C3A—C43.7 (3)C4—C3A—C7A—N1178.17 (15)
C2—N3—C3A—C7A1.01 (18)N3—C3A—C7A—N10.73 (18)
Cd1—N3—C3A—C7A177.61 (11)C4—C3A—C7A—C71.7 (3)
C7A—C3A—C4—C52.4 (3)N3—C3A—C7A—C7179.35 (16)
N3—C3A—C4—C5178.93 (18)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y+3/2, z+1/2; (iii) x+1, y1/2, z+1/2; (iv) x+1, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···N34v0.80 (2)2.12 (2)2.906 (3)171 (3)
Symmetry code: (v) x, y+1, z.
Selected bond distances (Å) top
Parameter(I)(II)
Cd1—N32.3094 (11)2.2813 (14)
Cd1—N322.3574 (14)2.3845 (17)
Cd1—N33i2.3729 (14)2.4265 (17)
N31—C321.3081 (19)
N31—C331.3056 (18)
C31—C321.401 (2)
C31—C331.396 (2)
C31—C341.407 (2)
C32—N321.1455 (19)1.144 (2)
C33—N331.1501 (18)1.151 (2)
C34—N341.141 (3)
Symmetry codes: (i) 1/2 + x, 1/2 - y, 1/2 + z for (I) and 1 - x, -1/2 + y, 1/2 - z for (II).
Hydrogen bond parameters (Å, °) top
CompoundD—H···AD—HH···AD···AD—H···A
(I)N1—H1···N31ii0.79 (2)2.327 (19)3.0447 (19)151.3 (17)
(II)N1—H1···N34iii0.80 (2)2.12 (2)2.906 (3)171 (3)
Symmetry codes: (ii) -1/2 + x, 1/2 - y, 1/2 + z; (iii) -x, 1 - y, -z.
 

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